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    Cytotoxic meroterpenoids from brown alga Stypopodium schimperi (Kutzing) Verlaque & Boudouresque with comprehensive molecular docking & dynamics and ADME studies
    (Elsevier Sci Ltd, 2024) Demirkiran, Ozlem; Erol, Ebru; Senol, Halil; Kesdi, Irem Meryem; Toraman, Gulbahar Ozge Alim; Okudan, Emine Sukran; Topcu, Guelacti
    In this study, five known meroterpenoids sargaol (1), flabellinone (2), stypodiol (3), atomarianone A (4), atomarianone B (5), and a known steroid fucosterol (6) were isolated from brown alga Stypopodium schimperi. Their structures were elucidated by 1D- and 2D NMR and mass spectroscopic analyses. Isolated compounds were tested against human healthy fibroblast cells (CCD-1079Sk), and two different types of human breast cancer cell lines (MDA-MB-231 and MCF-7). They were also investigated by molecular docking studies on estrogen receptor alpha (ER alpha), human epidermal growth factor receptor 2 (HER2), epidermal growth factor receptor (EGFR), vascular endothelial growth factor receptors 1 and 2 (VEGFR1 and VEGFR2), cyclin-dependent kinases 2, 4 and 6 (CDK2/4/6) proteins. Molecular dynamics simulations were carried out to determine their ligand-protein stability and binding affinity. The four isolates (1-3, 6) showed strong cytotoxic activity in vitro against both cancer cell lines, particularly the aggressive MDA-MB-231 cell line, which was verified by in silico screening. Fucosterol was found to be the most selective compound against cancer cell lines, particularly the aggressive MDA-MB-231 cell line with a selectivity index (SI>16). The ADME prediction was also carried out and all the isolate compounds showed drug likeness. As a result, stypodiol and fucosterol were found to be the most potent compounds against both cancer cell lines by in vitro and in silico studies.
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    Two New Phenylpropanoid Glycosides from the Leaves and Flowers of Erica arborea
    (Wiley-V C H Verlag Gmbh, 2010) Demirkiran, Ozlem; Topcu, Guelacti; Bahadori, Fatemeh; Ay, Mehmet; Nazemiyeh, Hossein; Choudhary, Iqbal
    Two new phenylpropanoid glucosides, 1,2-erythro-1-(3,4,5-trimethoxyphenyl)-2-(beta-D-glucopyranosyloxy)propan-1,3-diol (1) and 7,8-threo-2',8-epoxysyringylglycerol-7-O-alpha-D-glucopyranoside (ericarboside; 2) have been isolated together with four known compounds 2',7-epoxysyringylglycerol-8-O-beta-D-glucopyranoside (ficuscarpanoside B; 3), benzylrutinoside (hydrangeifolin; 4), phenethylrutinoside (5), and caffeic acid from the BuOH soluble part of the MeOH extract of the leaves and flowers of E. arborea L. Final purification of the compounds was achieved on a reversed-phase HPLC. Their structures have been elucidated by extensive 1D- and 2D-NMR, and mass spectroscopic techniques.